CAS Num: 000112-37-8
SMILES : O=C(O)CCCCCCCCCC
CHEM   : Undecanoic acid
MOL FOR: C11 H22 O2 
MOL WT : 186.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.51
    Log Kow (Exper. database match) =  4.42
       Exper. Ref:  SANGSTER (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  294.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.694  (Modified Grain method)
    MP  (exp database):  28.6 deg C
    BP  (exp database):  280 deg C
    VP  (exp database):  3.81E-03 mm Hg (5.08E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00414 mm Hg (25 deg C, exp database VP )
                       : 0.551 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.39
       log Kow used: 4.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  52.2 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.137 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.01E-006  atm-m3/mole  (7.11E-001 Pa-m3/mole)
   Group Method:   6.58E-006  atm-m3/mole  (6.67E-001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  5.971E-005 atm-m3/mole  (6.050E+000 Pa-m3/mole)
      VP:   0.00521 mm Hg (source: MPBPVP)
      WS:   21.4 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (exp database)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4504  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7842
   Biowin6 (MITI Non-Linear Model):   0.8972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8595
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.552 Pa (0.00414 mm Hg)
  Log Koa (Koawin est  ): 7.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-006 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000196 
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5891 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000315 (Junge-Pankow, Mackay avg)
      0.0018 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  175.2  L/kg (MCI method)
      Log Koc:  2.244       (MCI method)
      Koc    :  398.6  L/kg (Kow method)
      Log Koc:  2.601       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2209 days (HL = 1.663 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 554.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.745 (BAF = 556.5)
       log Kow used: 4.42 (expkow database)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      122.8  hours   (5.118 days)
    Half-Life from Model Lake :       1455  hours   (60.61 days)

 Removal In Wastewater Treatment:
    Total removal:              51.87  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.22  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            20.4         1000       
   Water     28.2            208          1000       
   Soil      68.9            416          1000       
   Sediment  0.2             1.87e+003    0          
     Persistence Time: 281 hr